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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:12 UTC

Update Date

2022-03-07 02:52:42 UTC

HMDB ID

HMDB0030815

Secondary Accession Numbers

HMDB30815

Metabolite Identification

Common Name

Mammea E/BA

Description

Mammea E/BA belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. Based on a literature review very few articles have been published on Mammea E/BA.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061305312D          

 31 32  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  8  2  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  2  0  0  0  0
 17 10  1  0  0  0  0
 18  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 15  2  0  0  0  0
 22 20  1  0  0  0  0
 23 15  1  0  0  0  0
 23 21  2  0  0  0  0
 24 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 14  2  0  0  0  0
 26 17  2  0  0  0  0
 27 19  2  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 14  1  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 31 24  1  0  0  0  0
M  END

HMDB0030815
     RDKit          3D
Mammea E/BA
 61 62  0  0  0  0  0  0  0  0999 V2000
    4.6045   -3.0464    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -3.0824    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472   -1.6240    0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470   -1.2775   -0.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -0.5117   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303   -0.2146   -1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955    0.0025    0.9772 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638   -1.8580    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811   -3.1362    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185   -3.2522   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -4.4330   -0.5412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -2.2395   -0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -1.0308   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960    0.0483   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417   -0.2556   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564    0.7170   -0.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -1.5705   -1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080   -2.2694    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390   -1.3396    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836   -3.6039   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794    1.3312   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    2.4291   -0.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811    1.5439    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925    2.9006    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    3.7215   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318    4.9156   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851    5.5473    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    5.6444   -1.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134    0.5036    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881    0.7492    1.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923   -0.7632    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493   -2.8293    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -4.0410    1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -2.3323    2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -3.6165    1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563   -3.5577    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950   -1.1054    1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.8778   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5083   -0.7200   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1511   -0.6113   -2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376   -3.9565    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493   -1.3632   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   -2.2516   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6193   -2.3304    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617   -0.4818    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0924   -1.8874    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0072   -0.9799   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9627   -3.6552   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3799   -4.4254    0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6952   -3.8130   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824    2.5431   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063    3.4043    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    2.9798    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3301    3.2930   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932    5.0025    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    6.5511   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566    5.7786    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    6.6002   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    5.8078   -2.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025    5.0130   -2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    1.5609    1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 14 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23 29  1  0
 29 30  1  0
 29 31  2  0
 31  8  1  0
 31 13  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  6 38  1  0
  6 39  1  0
  6 40  1  0
  9 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
 30 61  1  0
M  END


  Mrv0541 05061305312D          

 31 32  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  8  2  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  2  0  0  0  0
 17 10  1  0  0  0  0
 18  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 15  2  0  0  0  0
 22 20  1  0  0  0  0
 23 15  1  0  0  0  0
 23 21  2  0  0  0  0
 24 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 14  2  0  0  0  0
 26 17  2  0  0  0  0
 27 19  2  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 14  1  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 31 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030815

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(OC(C)=O)C1=CC(=O)OC2=C1C(O)=C(CC=C(C)C)C(O)=C2C(=O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O7/c1-7-18(30-14(6)25)16-11-19(27)31-24-20(16)22(28)15(9-8-12(2)3)23(29)21(24)17(26)10-13(4)5/h8,11,13,18,28-29H,7,9-10H2,1-6H3

> <INCHI_KEY>
YOWZJSSQEMLPTC-UHFFFAOYSA-N

> <FORMULA>
C24H30O7

> <MOLECULAR_WEIGHT>
430.4908

> <EXACT_MASS>
430.199153314

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.54580046411253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-2-oxo-2H-chromen-4-yl]propyl acetate

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.943413376666669

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.99990162280807

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.773167579571266

> <JCHEM_PKA_STRONGEST_BASIC>
-5.2044557640522

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
118.08349999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-2-oxochromen-4-yl]propyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030815
     RDKit          3D
Mammea E/BA
 61 62  0  0  0  0  0  0  0  0999 V2000
    4.6045   -3.0464    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -3.0824    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472   -1.6240    0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470   -1.2775   -0.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -0.5117   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303   -0.2146   -1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955    0.0025    0.9772 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638   -1.8580    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811   -3.1362    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185   -3.2522   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -4.4330   -0.5412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -2.2395   -0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -1.0308   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960    0.0483   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417   -0.2556   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564    0.7170   -0.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -1.5705   -1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080   -2.2694    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390   -1.3396    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836   -3.6039   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794    1.3312   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    2.4291   -0.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811    1.5439    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925    2.9006    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    3.7215   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318    4.9156   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851    5.5473    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    5.6444   -1.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134    0.5036    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881    0.7492    1.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923   -0.7632    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493   -2.8293    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -4.0410    1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -2.3323    2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -3.6165    1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563   -3.5577    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950   -1.1054    1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.8778   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5083   -0.7200   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1511   -0.6113   -2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376   -3.9565    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493   -1.3632   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   -2.2516   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6193   -2.3304    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617   -0.4818    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0924   -1.8874    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0072   -0.9799   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9627   -3.6552   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3799   -4.4254    0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6952   -3.8130   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824    2.5431   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063    3.4043    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    2.9798    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3301    3.2930   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932    5.0025    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    6.5511   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566    5.7786    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    6.6002   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    5.8078   -2.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025    5.0130   -2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    1.5609    1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 14 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23 29  1  0
 29 30  1  0
 29 31  2  0
 31  8  1  0
 31 13  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  6 38  1  0
  6 39  1  0
  6 40  1  0
  9 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
 30 61  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   12                                                            
CONECT    3   12                                                            
CONECT    4   13                                                            
CONECT    5   13                                                            
CONECT    6   14                                                            
CONECT    7    1   18                                                       
CONECT    8    9   12                                                       
CONECT    9    8   15                                                       
CONECT   10   13   17                                                       
CONECT   11   16   19                                                       
CONECT   12    2    3    8                                                  
CONECT   13    4    5   10                                                  
CONECT   14    6   25   30                                                  
CONECT   15    9   22   23                                                  
CONECT   16   11   18   20                                                  
CONECT   17   10   21   26                                                  
CONECT   18    7   16   30                                                  
CONECT   19   11   27   31                                                  
CONECT   20   16   22   24                                                  
CONECT   21   17   23   24                                                  
CONECT   22   15   20   28                                                  
CONECT   23   15   21   29                                                  
CONECT   24   20   21   31                                                  
CONECT   25   14                                                            
CONECT   26   17                                                            
CONECT   27   19                                                            
CONECT   28   22                                                            
CONECT   29   23                                                            
CONECT   30   14   18                                                       
CONECT   31   19   24                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0030815
HETATM    1  C1  UNL     1       4.604  -3.046   1.614  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.189  -3.082   1.145  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.647  -1.624   0.866  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.547  -1.277  -0.157  1.00  0.00           O  
HETATM    5  C4  UNL     1       4.653  -0.512  -0.114  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.530  -0.215  -1.286  1.00  0.00           C  
HETATM    7  O2  UNL     1       4.996   0.003   0.977  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.264  -1.858   0.434  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.781  -3.136   0.138  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.518  -3.252  -0.281  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.913  -4.433  -0.541  1.00  0.00           O  
HETATM   12  O4  UNL     1      -1.311  -2.240  -0.411  1.00  0.00           O  
HETATM   13  C9  UNL     1      -0.900  -1.031  -0.143  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.796   0.048  -0.291  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.142  -0.256  -0.741  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.956   0.717  -0.861  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.688  -1.571  -1.080  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.308  -2.269   0.116  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.439  -1.340   0.588  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.884  -3.604  -0.290  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.379   1.331  -0.005  1.00  0.00           C  
HETATM   22  O6  UNL     1      -2.175   2.429  -0.119  1.00  0.00           O  
HETATM   23  C17 UNL     1      -0.081   1.544   0.427  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.392   2.901   0.757  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.651   3.721  -0.454  1.00  0.00           C  
HETATM   26  C20 UNL     1       0.132   4.916  -0.689  1.00  0.00           C  
HETATM   27  C21 UNL     1      -0.785   5.547   0.288  1.00  0.00           C  
HETATM   28  C22 UNL     1       0.467   5.644  -1.960  1.00  0.00           C  
HETATM   29  C23 UNL     1       0.813   0.504   0.577  1.00  0.00           C  
HETATM   30  O7  UNL     1       2.088   0.749   1.006  1.00  0.00           O  
HETATM   31  C24 UNL     1       0.392  -0.763   0.291  1.00  0.00           C  
HETATM   32  H1  UNL     1       5.249  -2.829   0.737  1.00  0.00           H  
HETATM   33  H2  UNL     1       4.923  -4.041   1.986  1.00  0.00           H  
HETATM   34  H3  UNL     1       4.840  -2.332   2.389  1.00  0.00           H  
HETATM   35  H4  UNL     1       2.584  -3.617   1.847  1.00  0.00           H  
HETATM   36  H5  UNL     1       3.156  -3.558   0.148  1.00  0.00           H  
HETATM   37  H6  UNL     1       2.795  -1.105   1.833  1.00  0.00           H  
HETATM   38  H7  UNL     1       5.774   0.878  -1.307  1.00  0.00           H  
HETATM   39  H8  UNL     1       6.508  -0.720  -1.052  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.151  -0.611  -2.230  1.00  0.00           H  
HETATM   41  H10 UNL     1       1.438  -3.957   0.261  1.00  0.00           H  
HETATM   42  H11 UNL     1      -4.549  -1.363  -1.822  1.00  0.00           H  
HETATM   43  H12 UNL     1      -3.052  -2.252  -1.633  1.00  0.00           H  
HETATM   44  H13 UNL     1      -3.619  -2.330   0.976  1.00  0.00           H  
HETATM   45  H14 UNL     1      -4.962  -0.482   1.076  1.00  0.00           H  
HETATM   46  H15 UNL     1      -6.092  -1.887   1.298  1.00  0.00           H  
HETATM   47  H16 UNL     1      -6.007  -0.980  -0.312  1.00  0.00           H  
HETATM   48  H17 UNL     1      -5.963  -3.655  -0.100  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.380  -4.425   0.287  1.00  0.00           H  
HETATM   50  H19 UNL     1      -4.695  -3.813  -1.374  1.00  0.00           H  
HETATM   51  H20 UNL     1      -3.082   2.543  -0.389  1.00  0.00           H  
HETATM   52  H21 UNL     1      -0.506   3.404   1.238  1.00  0.00           H  
HETATM   53  H22 UNL     1       1.194   2.980   1.474  1.00  0.00           H  
HETATM   54  H23 UNL     1       1.330   3.293  -1.210  1.00  0.00           H  
HETATM   55  H24 UNL     1      -1.693   5.003   0.515  1.00  0.00           H  
HETATM   56  H25 UNL     1      -1.113   6.551  -0.103  1.00  0.00           H  
HETATM   57  H26 UNL     1      -0.257   5.779   1.242  1.00  0.00           H  
HETATM   58  H27 UNL     1       0.981   6.600  -1.738  1.00  0.00           H  
HETATM   59  H28 UNL     1      -0.489   5.808  -2.515  1.00  0.00           H  
HETATM   60  H29 UNL     1       1.102   5.013  -2.576  1.00  0.00           H  
HETATM   61  H30 UNL     1       2.563   1.561   1.253  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4    8   37
CONECT    4    5
CONECT    5    6    7    7
CONECT    6   38   39   40
CONECT    8    9    9   31
CONECT    9   10   41
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   14   31
CONECT   14   15   21
CONECT   15   16   16   17
CONECT   17   18   42   43
CONECT   18   19   20   44
CONECT   19   45   46   47
CONECT   20   48   49   50
CONECT   21   22   23   23
CONECT   22   51
CONECT   23   24   29
CONECT   24   25   52   53
CONECT   25   26   26   54
CONECT   26   27   28
CONECT   27   55   56   57
CONECT   28   58   59   60
CONECT   29   30   31   31
CONECT   30   61
END

HMDB0030815
     RDKit          3D
Mammea E/BA
 61 62  0  0  0  0  0  0  0  0999 V2000
    4.6045   -3.0464    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -3.0824    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472   -1.6240    0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470   -1.2775   -0.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -0.5117   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303   -0.2146   -1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955    0.0025    0.9772 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638   -1.8580    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811   -3.1362    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185   -3.2522   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -4.4330   -0.5412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -2.2395   -0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -1.0308   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960    0.0483   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417   -0.2556   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564    0.7170   -0.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -1.5705   -1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080   -2.2694    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390   -1.3396    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836   -3.6039   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794    1.3312   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    2.4291   -0.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811    1.5439    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925    2.9006    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    3.7215   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318    4.9156   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851    5.5473    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    5.6444   -1.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134    0.5036    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881    0.7492    1.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923   -0.7632    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493   -2.8293    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -4.0410    1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -2.3323    2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -3.6165    1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563   -3.5577    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950   -1.1054    1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.8778   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5083   -0.7200   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1511   -0.6113   -2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376   -3.9565    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493   -1.3632   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   -2.2516   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6193   -2.3304    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617   -0.4818    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0924   -1.8874    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0072   -0.9799   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9627   -3.6552   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3799   -4.4254    0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6952   -3.8130   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824    2.5431   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063    3.4043    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    2.9798    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3301    3.2930   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932    5.0025    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    6.5511   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566    5.7786    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    6.6002   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    5.8078   -2.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025    5.0130   -2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    1.5609    1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 14 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23 29  1  0
 29 30  1  0
 29 31  2  0
 31  8  1  0
 31 13  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  6 38  1  0
  6 39  1  0
  6 40  1  0
  9 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
 30 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Mammea e/ba cyclo D	HMDB
1-[5,7-Dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-2-oxo-2H-chromen-4-yl]propyl acetic acid	HMDB

Chemical Formula

C₂₄H₃₀O₇

Average Molecular Weight

430.4908

Monoisotopic Molecular Weight

430.199153314

IUPAC Name

1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-2-oxo-2H-chromen-4-yl]propyl acetate

Traditional Name

1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-2-oxochromen-4-yl]propyl acetate

CAS Registry Number

111321-13-2

SMILES

CCC(OC(C)=O)C1=CC(=O)OC2=C1C(O)=C(CC=C(C)C)C(O)=C2C(=O)CC(C)C

InChI Identifier

InChI=1S/C24H30O7/c1-7-18(30-14(6)25)16-11-19(27)31-24-20(16)22(28)15(9-8-12(2)3)23(29)21(24)17(26)10-13(4)5/h8,11,13,18,28-29H,7,9-10H2,1-6H3

InChI Key

YOWZJSSQEMLPTC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

7-hydroxycoumarins

Alternative Parents

Substituents

7-hydroxycoumarin
Butyrophenone
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Ketone
Lactone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	50 - 53 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	3.93	ALOGPS
logP	4.94	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	5.77	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	118.08 m³·mol⁻¹	ChemAxon
Polarizability	46.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	199.461	31661259
DarkChem	[M-H]-	197.436	31661259
DeepCCS	[M+H]+	204.79	30932474
DeepCCS	[M-H]-	202.394	30932474
DeepCCS	[M-2H]-	235.5	30932474
DeepCCS	[M+Na]+	210.702	30932474
AllCCS	[M+H]+	202.8	32859911
AllCCS	[M+H-H2O]+	200.5	32859911
AllCCS	[M+NH4]+	204.9	32859911
AllCCS	[M+Na]+	205.5	32859911
AllCCS	[M-H]-	209.5	32859911
AllCCS	[M+Na-2H]-	210.4	32859911
AllCCS	[M+HCOO]-	211.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.35 minutes	32390414
Predicted by Siyang on May 30, 2022	19.9026 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.68 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	30.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3543.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	492.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	238.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	219.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	150.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	860.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1008.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	86.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1553.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	687.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2040.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	546.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	506.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	241.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	326.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mammea E/BA	CCC(OC(C)=O)C1=CC(=O)OC2=C1C(O)=C(CC=C(C)C)C(O)=C2C(=O)CC(C)C	4026.3	Standard polar	33892256
Mammea E/BA	CCC(OC(C)=O)C1=CC(=O)OC2=C1C(O)=C(CC=C(C)C)C(O)=C2C(=O)CC(C)C	2741.4	Standard non polar	33892256
Mammea E/BA	CCC(OC(C)=O)C1=CC(=O)OC2=C1C(O)=C(CC=C(C)C)C(O)=C2C(=O)CC(C)C	3166.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mammea E/BA,1TMS,isomer #1	CCC(OC(C)=O)C1=CC(=O)OC2=C(C(=O)CC(C)C)C(O)=C(CC=C(C)C)C(O[Si](C)(C)C)=C12	2985.4	Semi standard non polar	33892256
Mammea E/BA,1TMS,isomer #2	CCC(OC(C)=O)C1=CC(=O)OC2=C(C(=O)CC(C)C)C(O[Si](C)(C)C)=C(CC=C(C)C)C(O)=C12	2968.8	Semi standard non polar	33892256
Mammea E/BA,2TMS,isomer #1	CCC(OC(C)=O)C1=CC(=O)OC2=C(C(=O)CC(C)C)C(O[Si](C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C)=C12	3024.0	Semi standard non polar	33892256
Mammea E/BA,1TBDMS,isomer #1	CCC(OC(C)=O)C1=CC(=O)OC2=C(C(=O)CC(C)C)C(O)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C12	3199.9	Semi standard non polar	33892256
Mammea E/BA,1TBDMS,isomer #2	CCC(OC(C)=O)C1=CC(=O)OC2=C(C(=O)CC(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O)=C12	3192.7	Semi standard non polar	33892256
Mammea E/BA,2TBDMS,isomer #1	CCC(OC(C)=O)C1=CC(=O)OC2=C(C(=O)CC(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C12	3423.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mammea E/BA GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7009200000-c956c6a23669322b3498	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mammea E/BA GC-MS (2 TMS) - 70eV, Positive	splash10-0a4l-3000390000-244b853e5d5a87582526	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mammea E/BA GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mammea E/BA GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea E/BA 10V, Positive-QTOF	splash10-008i-1009600000-f2048c723b6fec55ad1b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea E/BA 20V, Positive-QTOF	splash10-00di-2009100000-da4d22f2a7fbec30ed33	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea E/BA 40V, Positive-QTOF	splash10-0kur-5039100000-65456a6fae075aed44a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea E/BA 10V, Negative-QTOF	splash10-004r-1009700000-eaac4a7480ff55b07d1f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea E/BA 20V, Negative-QTOF	splash10-0551-4019200000-df6d0bb22ab88fb1050e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea E/BA 40V, Negative-QTOF	splash10-054o-9347000000-f06d0a479d0a37f7b281	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea E/BA 10V, Negative-QTOF	splash10-05pc-2019400000-7ae76abfbd9d2b9c9d32	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea E/BA 20V, Negative-QTOF	splash10-0a4i-9001000000-8875e101af1412a9ad71	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea E/BA 40V, Negative-QTOF	splash10-052f-9011000000-0c41971ac60e862d79df	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea E/BA 10V, Positive-QTOF	splash10-001i-0009700000-b6102fea7d4a77238808	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea E/BA 20V, Positive-QTOF	splash10-00wi-0019100000-3718e0c0be71afd97f14	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea E/BA 40V, Positive-QTOF	splash10-00ur-1029000000-aeffb8b6da4b934245fb	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002771

KNApSAcK ID

C00056463

Chemspider ID

9692380

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11517592

PDB ID

Not Available

ChEBI ID

175485

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Mammea E/BA → 6-({4-[1-(acetyloxy)propyl]-5-hydroxy-6-(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-2-oxo-2H-chromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Mammea E/BA → 6-({4-[1-(acetyloxy)propyl]-7-hydroxy-6-(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-2-oxo-2H-chromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

2. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

Mammea E/BA → 5,7-dihydroxy-4-(1-hydroxypropyl)-6-(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-2H-chromen-2-one	details

Showing metabocard for Mammea E/BA (HMDB0030815)

MOL for HMDB0030815 (Mammea E/BA)

3D MOL for HMDB0030815 (Mammea E/BA)

3D SDF for HMDB0030815 (Mammea E/BA)

3D-SDF for HMDB0030815 (Mammea E/BA)

PDB for HMDB0030815 (Mammea E/BA)

3D PDB for HMDB0030815 (Mammea E/BA)

SMILES for HMDB0030815 (Mammea E/BA)

INCHI for HMDB0030815 (Mammea E/BA)

Structure for HMDB0030815 (Mammea E/BA)

3D Structure for HMDB0030815 (Mammea E/BA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions